3-[4-(propan-2-yl)phenyl]-1,2-oxazol-5-amine

• ChemBase ID: 270818
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1c(noc1N)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1noc(c1)N)C
• InChI: InChI=1S/C12H14N2O/c1-8(2)9-3-5-10(6-4-9)11-7-12(13)15-14-11/h3-8H,13H2,1-2H3
• InChIKey: UFKHVBQEQBOYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)phenyl]-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(4-isopropylphenyl)-1,2-oxazol-5-amine
• Synonyms: 3-[4-(propan-2-yl)phenyl]-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD11156296
• PubChem SID: 164326728
• PubChem CID: 28603405

CALCULATED PROPERTIES

• Acid pKa: 15.775314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8761306
• LogD (pH = 7.4): 2.8762398
• Log P: 2.8762412
• Molar Refractivity: 60.4087 cm^3
• Polarizability: 23.863283 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 3.294

Product Information

• Purity: 95%